Questions tagged [molecular-dynamics]

Molecular dynamics is a method in computational chemistry that is used to study the movement of atoms and molecules.

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In a molecular dynamics context, is the methyl rotation in propene a symmetric or asymmetric internal rotor?

In a prior question, I asked about the (a)symmetry of the potential energy surface of the methyl rotation of propene. In that context, the kinetic energy of the nuclear motions is of course assumed ...
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How can the torsional barrier of a polymer determined by molecular dynamics?

First consider a simple polymer, like polyacetylene: Its torsional barrier can be determined by DFT calculations by considering "enough" units and performing a simple dihedral scan. "Enough" appears ...
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Question About Reversible Reactions and Batteries

So my book says that the batteries we have considered so far( Daniell cells) are low life span, because they reach equilibrium too fast. In the next paragraph, it says they are also made by ...